Gaussian 09 GINC-KIMIK2029 CBGUSER 000231705 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.15519999999992 0 1 AuxInfo=1/0/N:16,14,15,12,13,11,8,9,10,7,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:26NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;;s1;s3s5;s1;s5;s6;s4s9;s8s10;s7;s7;s12;s13;s14s15;s8;s9;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3790.inp" -scrdir="/scratch/" chk=000231705.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 2 5 7 3 6 10 25 26 6 8 9 12 13 11 17 10 18 11 19 14 20 15 21 16 22 16 23 24 1.3808 1.4188 1.4376 1.2853 1.423 1.4155 1.0106 1.0094 1.4378 1.4076 1.4006 1.4052 1.4062 1.379 1.0885 1.3971 1.0867 1.4373 1.0895 1.3967 1.0888 1.3959 1.0919 1.3986 1.0901 1.3993 1.0905 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 5 1 2 10 10 25 1 1 6 3 3 5 1 1 12 5 5 11 6 6 10 4 4 9 8 8 10 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 7 7 3 6 25 26 26 6 8 8 5 9 9 12 13 13 11 17 17 10 18 18 9 11 11 10 19 19 14 20 20 15 21 21 16 22 22 16 23 23 15 24 24 108.3035 122.9919 128.6976 111.2564 109.2708 116.213 116.468 112.0741 104.3356 134.7898 120.8488 106.833 131.7399 121.4229 119.6648 119.2433 121.0907 117.5793 120.7892 121.6293 117.0418 120.0566 122.898 120.1103 118.3486 121.4215 121.6714 119.7242 118.6003 118.9268 120.831 120.2308 118.9563 120.3879 120.6535 120.5125 119.5399 119.9462 120.4856 119.5373 119.977 120.0192 120.0071 119.9729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 7 2 2 7 7 2 2 5 5 1 2 2 25 25 26 26 1 1 8 8 1 1 6 6 3 3 5 5 1 1 13 13 1 1 12 12 5 5 17 17 6 6 18 18 4 4 9 9 7 7 20 20 7 7 21 21 12 12 22 22 13 13 23 23 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 5 5 5 5 7 7 7 7 3 6 6 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 3 6 8 6 8 12 13 12 13 6 5 9 9 11 9 11 3 9 3 9 11 17 11 17 10 18 10 18 14 20 14 20 15 21 15 21 10 19 10 19 4 11 4 11 8 19 8 19 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 24 0.2672 -178.8517 -0.2612 177.8163 178.7918 -3.1307 145.0398 -34.5652 -33.8882 146.5068 -0.1512 -0.0208 -179.2584 21.0482 -162.8703 156.5326 -27.3859 0.1735 179.5068 -178.2374 1.0959 -178.8298 0.6455 -0.9994 178.4759 179.0027 -1.665 -0.1421 179.1901 179.3213 -1.9064 -1.0812 177.6912 -179.6703 0.8868 0.7305 -178.7124 0.0149 -179.2365 -179.4557 1.2928 175.1113 -0.8473 -4.2004 179.841 -175.0831 4.1765 0.9446 -179.7958 0.5833 -179.8586 -178.1966 1.3615 0.1232 -179.9116 179.5645 -0.4703 0.2508 179.9132 -179.3054 0.357 -0.6108 179.7267 179.4242 -0.2383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 147 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 6143 LenP2D= 20947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.12D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00618 0.01136 0.01350 0.01399 0.01694 0.01731 0.01778 0.01789 0.01881 0.01996 0.02028 0.02073 0.02085 0.02098 0.02103 0.02107 0.02113 0.02121 0.02124 0.02136 0.02192 0.02780 0.04834 0.15816 0.15952 0.15991 0.15999 0.16000 0.16000 0.16003 0.16014 0.16045 0.16117 0.21329 0.21999 0.22100 0.22600 0.23523 0.23872 0.24652 0.25019 0.25350 0.25745 0.28419 0.34460 0.34607 0.34762 0.34809 0.34888 0.34969 0.34980 0.35103 0.35334 0.38401 0.39738 0.40049 0.41380 0.41684 0.41935 0.42957 0.43768 0.44877 0.44981 0.45499 0.45770 0.45903 0.45950 0.46131 0.47976 0.48686 0.56130 0.62192 RFO step: Lambda=-8.58164759D-07. 1 2 3 0.00133746 0.00000138 0.00000000 0.00003536 0.00003535 0.00003535 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.71838 2.63861 2.69530 2.52195 2.66813 2.64100 1.91899 1.91858 2.70621 2.67547 2.66749 2.67842 2.67943 2.65063 2.06524 2.67517 2.06804 2.72459 2.07295 2.66754 2.06682 2.66319 2.06546 2.67061 2.07029 2.67463 2.06998 2.06937 1.91104 2.07920 2.29289 1.88377 1.90226 2.10827 2.11176 2.06316 1.82472 2.35825 2.09899 1.90298 2.24897 2.13114 2.10560 2.07860 2.09883 2.05275 2.13610 2.09408 2.05681 2.09914 2.12719 2.11584 2.07938 2.08792 2.13835 2.07659 2.06822 2.08734 2.10255 2.09244 2.08579 2.07887 2.11850 2.10346 2.08352 2.09610 2.10584 2.08281 2.09452 2.08491 2.09903 2.09922 0.00231 -3.12864 0.00004 3.08584 3.12924 -0.06815 2.63082 -0.49227 -0.49740 2.66270 -0.00370 0.00381 -3.12264 -0.01289 3.13754 3.12953 -0.00322 -0.00226 3.12542 -3.09827 0.02940 -3.10361 0.01313 -0.02455 3.09219 3.11441 -0.01670 -0.01030 -3.14140 3.13992 -0.04602 -0.02039 3.07685 3.13382 -0.00035 0.01066 -3.12351 0.00238 3.13810 -3.11498 0.02074 3.13853 -0.01195 -0.01374 3.11897 -3.13401 0.01342 0.01628 -3.11947 0.01265 3.13896 -3.08486 0.04145 0.00694 -3.14076 3.14095 -0.00675 0.00473 3.13896 -3.12146 0.01276 -0.01463 3.13433 3.13311 -0.00111 0.00001 -0.00005 -0.00003 0.00020 0.00007 -0.00027 -0.00011 -0.00012 0.00003 -0.00002 -0.00006 0.00003 0.00004 0.00012 0.00000 0.00016 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00010 0.00007 0.00003 0.00016 -0.00021 -0.00003 -0.00003 0.00005 0.00007 -0.00009 0.00002 0.00008 -0.00012 0.00004 0.00001 0.00002 -0.00003 -0.00004 0.00006 -0.00003 -0.00003 0.00005 -0.00002 -0.00002 0.00003 -0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00006 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00006 -0.00010 -0.00004 0.00004 0.00005 0.00000 0.00001 0.00010 0.00004 0.00006 0.00001 -0.00006 -0.00003 0.00000 0.00002 -0.00007 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00006 -0.00007 0.00040 -0.00018 0.00001 0.00000 -0.00001 -0.00005 -0.00003 0.00003 -0.00002 -0.00004 -0.00008 -0.00002 -0.00008 -0.00001 0.00002 -0.00001 -0.00007 0.00000 -0.00007 0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00002 0.00021 -0.00026 0.00005 -0.00044 0.00026 -0.00022 -0.00023 -0.00027 0.00001 0.00005 -0.00003 -0.00005 0.00002 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00005 0.00004 -0.00006 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00062 0.00025 -0.00140 -0.00052 -0.00097 -0.00010 0.00031 0.00025 -0.00015 -0.00021 0.00047 -0.00137 -0.00040 0.00008 0.00018 -0.00188 -0.00178 0.00168 0.00078 0.00096 0.00007 -0.00120 -0.00066 -0.00022 0.00032 -0.00097 -0.00068 0.00012 0.00040 -0.00008 -0.00002 -0.00002 0.00004 0.00004 0.00006 -0.00002 0.00000 0.00019 0.00037 -0.00033 -0.00015 -0.00004 -0.00014 -0.00033 -0.00043 -0.00011 -0.00029 -0.00001 -0.00019 0.00004 0.00003 -0.00001 -0.00003 0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00042 0.00007 0.00004 -0.00036 0.00059 -0.00036 -0.00006 -0.00005 -0.00004 0.00001 -0.00011 0.00012 0.00014 0.00045 0.00004 0.00046 0.00006 -0.00008 0.00007 0.00022 0.00008 0.00021 0.00001 0.00016 0.00006 0.00020 0.00004 0.00009 -0.00050 0.00055 -0.00005 0.00108 -0.00091 -0.00017 -0.00016 0.00034 0.00007 -0.00023 0.00020 0.00027 -0.00035 0.00007 0.00006 0.00005 -0.00011 -0.00020 0.00027 -0.00007 -0.00012 0.00034 -0.00022 -0.00009 0.00004 0.00005 0.00000 -0.00006 0.00006 0.00009 -0.00010 0.00000 0.00008 -0.00016 0.00008 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00002 0.00006 0.00001 -0.00061 -0.00104 -0.00029 -0.00032 0.00044 -0.00072 -0.00088 -0.00150 -0.00166 0.00107 -0.00176 -0.00088 0.00394 0.00411 0.00096 0.00113 0.00168 0.00087 0.00108 0.00027 -0.00072 -0.00051 0.00012 0.00033 -0.00141 -0.00121 -0.00044 -0.00023 -0.00013 -0.00031 0.00003 -0.00014 0.00003 0.00006 -0.00013 -0.00010 -0.00034 -0.00006 -0.00055 -0.00026 0.00040 0.00022 0.00019 0.00002 -0.00001 -0.00029 0.00017 -0.00011 0.00006 -0.00003 0.00024 0.00015 0.00013 0.00004 0.00010 0.00001 -0.00006 0.00000 0.00003 0.00009 -0.00003 -0.00009 0.00006 0.00000 -0.00025 0.00001 -0.00003 0.00004 0.00041 -0.00034 -0.00006 -0.00006 -0.00009 -0.00002 -0.00008 0.00010 0.00011 0.00038 0.00003 0.00038 0.00005 -0.00006 0.00006 0.00014 0.00007 0.00014 0.00002 0.00013 0.00005 0.00015 0.00004 0.00007 -0.00029 0.00029 0.00001 0.00064 -0.00065 -0.00015 -0.00016 0.00030 0.00008 -0.00018 0.00017 0.00022 -0.00033 0.00008 0.00006 0.00003 -0.00008 -0.00019 0.00030 -0.00009 -0.00011 0.00031 -0.00020 -0.00008 0.00007 0.00000 0.00004 -0.00012 0.00008 0.00007 -0.00009 0.00001 0.00006 -0.00014 0.00008 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00063 -0.00036 -0.00244 -0.00081 -0.00129 0.00034 -0.00041 -0.00063 -0.00165 -0.00187 0.00154 -0.00313 -0.00128 0.00402 0.00429 -0.00092 -0.00065 0.00336 0.00166 0.00204 0.00034 -0.00192 -0.00117 -0.00010 0.00065 -0.00238 -0.00190 -0.00032 0.00017 -0.00021 -0.00033 0.00002 -0.00010 0.00007 0.00012 -0.00015 -0.00010 -0.00015 0.00032 -0.00088 -0.00042 0.00035 0.00008 -0.00014 -0.00041 -0.00011 -0.00057 0.00016 -0.00030 0.00010 0.00000 0.00023 0.00012 0.00016 0.00006 0.00011 0.00001 -0.00009 -0.00003 0.00001 0.00008 -0.00004 -0.00010 0.00006 0.00000 2.71813 2.63862 2.69527 2.52198 2.66855 2.64065 1.91893 1.91852 2.70612 2.67545 2.66740 2.67852 2.67953 2.65101 2.06527 2.67555 2.06809 2.72453 2.07302 2.66769 2.06690 2.66333 2.06548 2.67074 2.07034 2.67478 2.07002 2.06944 1.91075 2.07949 2.29290 1.88441 1.90161 2.10812 2.11160 2.06346 1.82480 2.35807 2.09916 1.90320 2.24864 2.13122 2.10566 2.07863 2.09875 2.05256 2.13640 2.09398 2.05670 2.09945 2.12698 2.11577 2.07945 2.08793 2.13840 2.07647 2.06830 2.08741 2.10246 2.09246 2.08585 2.07873 2.11858 2.10344 2.08354 2.09611 2.10582 2.08281 2.09453 2.08490 2.09901 2.09926 0.00293 -3.12900 -0.00240 3.08503 3.12795 -0.06781 2.63041 -0.49290 -0.49905 2.66083 -0.00216 0.00069 -3.12392 -0.00887 -3.14135 3.12861 -0.00387 0.00111 3.12708 -3.09623 0.02975 -3.10552 0.01196 -0.02464 3.09284 3.11202 -0.01859 -0.01062 -3.14123 3.13971 -0.04635 -0.02038 3.07675 3.13390 -0.00023 0.01052 -3.12361 0.00223 3.13842 -3.11586 0.02033 3.13888 -0.01187 -0.01388 3.11856 -3.13413 0.01285 0.01643 -3.11977 0.01275 3.13896 -3.08463 0.04157 0.00710 -3.14069 3.14106 -0.00674 0.00464 3.13893 -3.12145 0.01284 -0.01467 3.13423 3.13317 -0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000054 0.006865 0.001338 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.501784e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 2 5 7 3 6 10 25 26 6 8 9 12 13 11 17 10 18 11 19 14 20 15 21 16 22 16 23 24 1.4385 1.3963 1.4263 1.3346 1.4119 1.3976 1.0155 1.0153 1.4321 1.4158 1.4116 1.4174 1.4179 1.4027 1.0929 1.4156 1.0944 1.4418 1.097 1.4116 1.0937 1.4093 1.093 1.4132 1.0956 1.4154 1.0954 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 5 1 2 10 10 25 1 1 6 3 3 5 1 1 12 5 5 11 6 6 10 4 4 9 8 8 10 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 7 7 3 6 25 26 26 6 8 8 5 9 9 12 13 13 11 17 17 10 18 18 9 11 11 10 19 19 14 20 20 15 21 21 16 22 22 16 23 23 15 24 24 109.4944 119.1292 131.3729 107.9321 108.9915 120.795 120.9947 118.2103 104.5486 135.1175 120.2633 109.0329 128.8563 122.1051 120.6422 119.0952 120.2541 117.6137 122.3893 119.9817 117.8466 120.2717 121.8789 121.2289 119.1399 119.6293 122.5186 118.9801 118.5005 119.5957 120.4673 119.8883 119.5067 119.1106 121.3813 120.5192 119.3772 120.0978 120.6555 119.3363 120.0072 119.4568 120.2654 120.2764 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 5 7 2 2 7 7 2 2 5 5 1 2 2 25 25 26 26 1 1 8 8 1 1 6 6 3 3 5 5 1 1 13 13 1 1 12 12 5 5 17 17 6 6 18 18 4 4 9 9 7 7 20 20 7 7 21 21 12 12 22 22 13 13 23 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 5 5 5 5 7 7 7 7 3 6 6 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 3 6 8 6 8 12 13 12 13 6 5 9 9 11 9 11 3 9 3 9 11 17 11 17 10 18 10 18 14 20 14 20 15 21 15 21 10 19 10 19 4 11 4 11 8 19 8 19 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 0.1321 -179.2578 0.0022 176.8055 179.2921 -3.9046 150.7348 -28.2051 -28.4989 152.5613 -0.2119 0.2186 -178.9143 -0.7386 -180.2321 179.3089 -0.1846 -0.1293 179.0736 -177.5181 1.6848 -177.8235 0.7523 -1.4064 177.1695 178.4423 -0.9566 -0.5899 -179.9888 179.904 -2.6368 -1.1685 176.2907 179.5549 -0.0201 0.6109 -178.9641 0.1364 179.7999 -178.4753 1.1883 179.8243 -0.6847 -0.7871 178.7039 -179.5657 0.7691 0.9326 -178.7325 0.7246 179.8489 -176.7494 2.3749 0.3979 -179.9521 179.963 -0.387 0.2713 179.8491 -178.8467 0.7311 -0.8382 179.584 179.514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.15519999999992 AuxInfo=1/0/N:16,14,15,12,13,11,8,9,10,7,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:26NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;;s1;s3s5;s1;s5;s6;s4s9;s8s10;s7;s7;s12;s13;s14s15;s8;s9;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.380753 0.000000 2.201222 1.285331 0.000000 5.575813 5.893913 4.999293 0.000000 1.418849 2.269386 2.297186 4.197201 0.000000 2.256246 2.210014 1.422967 3.691770 1.437806 0.000000 1.437587 2.476859 3.562507 6.747082 2.574936 3.670553 0.000000 2.609275 3.663660 3.635765 3.724439 1.407558 2.474673 3.312071 0.000000 3.598711 3.581362 2.576819 2.437224 2.475593 1.400556 4.966205 2.889868 0.000000 4.164254 4.548519 3.770537 1.415537 2.785414 2.385968 5.343494 2.459442 1.397146 0.000000 3.774188 4.574913 4.177002 2.449881 2.383281 2.783366 4.657289 1.378969 2.472211 1.437344 0.000000 2.457838 3.670532 4.606850 6.939886 3.097357 4.406788 1.405231 3.309651 5.534165 5.613562 4.658424 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15928 0.83081 0.83563 0.75692 0.98677 0.93409 1.13558 0.15087 0.09534 0.42448 1.16018 0.82979 0.92812 0.83507 1.01511 0.90294 0.87923 0.11182 0.12414 0.26146 1.15997 0.82998 0.91018 0.79149 0.87648 1.10541 0.88119 -0.00480 0.26798 0.28196 1.15917 0.83119 0.82600 0.78654 0.94217 0.98952 1.19113 0.18616 0.19208 0.54159 1.17426 0.81403 0.75613 0.32912 0.81991 0.94041 0.85621 -0.02632 -0.09980 0.20763 1.17435 0.81386 0.76680 0.41278 0.94443 0.83543 0.82206 -0.04769 0.08849 0.23038 1.17436 0.81410 0.76675 0.30201 0.81546 0.91965 0.85281 -0.07220 -0.12947 0.09360 1.17432 0.81409 0.75205 0.49367 0.94349 0.91316 0.78771 0.06991 0.07245 0.23650 1.17423 0.81414 0.74253 0.53157 0.92252 0.92036 0.82327 0.19629 0.10639 0.24384 1.17443 0.81410 0.76868 0.32339 0.83444 0.93541 0.79308 -0.08808 -0.21454 0.19286 1.17432 0.81411 0.74763 0.54418 0.91487 0.92065 0.80234 0.08957 0.13052 0.25606 1.17432 0.81406 0.75232 0.53212 0.93822 0.89333 0.81060 0.11720 0.12755 0.22364 1.17434 0.81406 0.75408 0.54120 0.91192 0.92338 0.79704 0.05989 0.19610 0.21369 1.17438 0.81412 0.75596 0.51959 0.91166 0.91310 0.79718 -0.03068 0.16481 0.20217 1.17439 0.81413 0.75707 0.51515 0.92698 0.89926 0.79355 0.07114 0.04223 0.20959 1.17438 0.81415 0.75604 0.52076 0.93517 0.89291 0.79421 0.13882 0.03856 0.18161 0.51670 0.23195 0.51346 0.23127 0.51720 0.25442 0.51697 0.22598 0.51122 0.21190 0.51802 0.24780 0.51743 0.24623 0.51832 0.24547 0.50439 0.20433 0.50530 0.20712 0.9799 -4.8179 1.7896 5.2321 -62.1479 -94.5727 -96.4464 -3.1728 4.8875 2.5029 22.2411 -10.1837 -12.0574 -3.1728 4.8875 2.5029 66.6918 -40.7399 3.1578 -3.0148 -12.8179 47.5622 -5.8864 7.4168 8.9106 -22.4078 -3391.1302 -1003.2498 -176.9570 -7.3804 139.3572 -46.6544 13.7368 13.8444 -4.2705 -791.6694 -833.2764 -189.7910 -23.5917 33.7685 0.2622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.15519999999992 AuxInfo=1/0/N:16,14,15,12,13,11,8,9,10,7,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:26NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;;s1;s3s5;s1;s5;s6;s4s9;s8s10;s7;s7;s12;s13;s14s15;s8;s9;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.438505 0.000000 2.243323 1.334558 0.000000 5.586530 5.947918 4.987667 0.000000 1.396291 2.315060 2.315833 4.230791 0.000000 2.237194 2.236280 1.411915 3.715727 1.432067 0.000000 1.426291 2.470037 3.577497 6.784671 2.572265 3.649280 0.000000 2.599144 3.719395 3.650967 3.748292 1.415797 2.469602 3.343681 0.000000 3.592239 3.610703 2.546913 2.451258 2.488386 1.411573 4.966443 2.896152 0.000000 4.190331 4.621097 3.778960 1.397555 2.834223 2.421442 5.393865 2.494092 1.415639 0.000000 3.781245 4.638113 4.181779 2.448321 2.410987 2.787838 4.706373 1.402654 2.470005 1.441789 0.000000 2.470608 3.722347 4.676934 7.035488 3.126288 4.436854 1.417360 3.356814 5.588958 5.707398 4.737579 0.000000 2.451832 2.880945 4.169822 7.966064 3.764393 4.607820 1.417891 4.652302 5.986075 6.573224 5.986696 2.458537 0.000000 3.754838 4.875793 5.958015 8.383929 4.518747 5.823288 2.444950 4.661882 6.993262 7.076689 6.027608 1.411603 2.829014 0.000000 3.739775 4.267798 5.567590 9.173738 4.977377 5.951460 2.442316 5.660962 7.310847 7.786982 7.046211 2.826155 1.409300 2.442890 0.000000 4.255566 5.103393 6.337873 9.366027 5.290808 6.471140 2.829362 5.672805 7.753708 8.012765 7.071282 2.452749 2.454262 1.413227 1.415352 0.000000 2.991247 4.323190 4.518410 4.614337 2.203758 3.475085 3.262845 1.092880 3.988372 3.477710 2.166543 2.880090 4.569611 4.010419 5.348368 5.126213 0.000000 4.411882 4.115064 2.853263 2.731173 3.475618 2.178899 5.827970 3.990243 1.094361 2.199551 3.476717 6.559913 6.731887 7.961774 8.100984 8.649492 5.082444 0.000000 4.724251 5.686950 5.277691 2.658210 3.407698 3.884538 5.482485 2.159105 3.452278 2.188935 1.096960 5.292767 6.785102 6.467983 7.730733 7.600516 2.480387 4.373962 0.000000 2.714269 4.052828 4.756443 6.373110 2.888597 4.236859 2.185672 2.771139 5.200479 5.117927 4.052040 1.093716 3.450991 2.174285 3.918828 3.440684 2.215823 6.218960 4.504255 0.000000 2.659193 2.548750 3.809805 8.050025 3.986857 4.520395 2.170933 5.072975 5.901779 6.677359 6.302763 3.441552 1.092996 3.921848 2.187463 3.451951 5.185527 6.508205 7.191992 4.344894 0.000000 4.637286 5.833005 6.838080 8.785973 5.206859 6.563286 3.435235 5.104150 7.630117 7.550024 6.387611 2.170283 3.924507 1.095551 3.438211 2.179513 4.303932 8.638637 6.670504 2.494363 5.017283 0.000000 4.616924 4.915469 6.227821 10.092763 5.904754 6.766149 3.432740 6.662701 8.143584 8.705623 8.030118 3.921527 2.167639 3.437168 1.095388 2.180320 6.385992 8.867436 8.739031 5.014049 2.515229 4.346365 0.000000 5.350618 6.169536 7.420323 10.399505 6.368803 7.564765 3.924423 6.678436 8.839552 9.060151 8.066886 3.444805 3.445552 2.180906 2.182940 1.095065 6.051421 9.742692 8.531233 4.344328 4.358599 2.514570 2.515270 0.000000 6.137885 6.283572 5.175702 1.015486 4.853003 4.068516 7.424683 4.589243 2.672918 2.106547 3.377225 7.797067 8.539857 9.174492 9.808935 10.099588 5.524207 2.525521 3.672005 7.183498 8.517133 9.631724 10.686718 11.155118 0.000000 6.200646 6.726634 5.863639 1.015268 4.809248 4.527872 7.286743 4.050209 3.372700 2.108381 2.651142 7.372549 8.521557 8.661254 9.652560 9.722033 4.739016 3.742542 2.423564 6.627076 8.698534 8.956155 10.606594 10.716290 1.742613 0.000000 1.4513380 0.2944943 0.2490357 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 177 177 177 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 6123 LenP2D= 20853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.88D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -681.096646667020 -681.049555165341 0.047091501679 -681.273071279160 -0.223516113819 -681.300472625923 -0.027401346763 -681.340740809386 -0.040268183463 -681.345487146053 -0.004746336667 -681.346471802800 -0.000984656747 -681.346517138128 -0.000045335328 -681.346529466708 -0.000012328580 -681.346520586575 0.000008880133 -681.346520356533 0.000000230041 -681.346520762609 -0.000000406076 -681.346520790488 -0.000000027879 -681.346520824414 -0.000000033926 -681.346520825890 -0.000000001476 -681.346520825936 -0.000000000045 -681.346520825946 -0.000000000010 -681.346520825936 0.000000000010 -681.346520826 18 6.785793236028e+02 -3.546753137486e+03 1.205900252716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.85512816e-01 -1.89552001e+00 7.04077519e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.012129749 -0.035873863 0.003820340 -0.053251963 0.025737730 -0.002207608 0.050647601 0.007997807 -0.000898372 -0.008119428 0.003491938 0.006768517 -0.002758628 0.009276446 -0.002400798 -0.021935311 -0.005354914 0.001394898 0.015615415 0.011165940 -0.000023147 -0.020321398 0.002433840 0.000057008 -0.004554261 0.009592026 -0.001272958 0.013848119 -0.013902633 -0.003729831 0.016561793 0.000267534 0.000132760 0.006034242 -0.002064942 -0.001044218 0.003852094 0.008490059 0.002163347 -0.001963116 -0.009725386 -0.003710019 -0.007355866 0.005933697 0.003712104 -0.010736370 -0.004585405 0.000414343 -0.000396095 -0.004168734 0.001239708 0.004790320 0.002683725 -0.000341499 0.001676350 -0.004252225 0.000462874 0.002217869 -0.000703340 -0.002309200 0.002407485 0.000496108 -0.000082758 -0.000675530 -0.003187115 -0.001603205 -0.002292501 0.001749871 0.001456684 -0.004047228 -0.001713728 0.000151827 0.006893246 0.008463874 -0.003271618 0.001733416 -0.012248309 0.001120819 0.053251963 0.011762293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -681.356586392181 -681.356635523926 -0.000049131745 -681.356626989252 0.000008534674 -681.356636543331 -0.000009554079 -681.356663914133 -0.000027370801 -681.356663856013 0.000000058120 -681.356664032951 -0.000000176939 -681.356664112165 -0.000000079213 -681.356664133825 -0.000000021660 -681.356664134522 -0.000000000697 -681.356664134612 -0.000000000090 -681.356664134637 -0.000000000025 -681.356664135 12 6.780416534313e+02 -3.532583750802e+03 1.199254806513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.079603 -14.059031 -14.021987 -14.014969 -9.962783 -9.962442 -9.951438 -9.936504 -9.926236 -9.919457 -9.918775 -9.917253 -9.914998 -9.913161 -9.912652 -9.908964 -0.996133 -0.852107 -0.848708 -0.784280 -0.774483 -0.702186 -0.696534 -0.686922 -0.672134 -0.599787 -0.589474 -0.575084 -0.547198 -0.529522 -0.500942 -0.491937 -0.480953 -0.452414 -0.429258 -0.423455 -0.410078 -0.405618 -0.400626 -0.391800 -0.382505 -0.368963 -0.348244 -0.335386 -0.333452 -0.322728 -0.313564 -0.291256 -0.273850 -0.272470 -0.236577 -0.233208 -0.219762 -0.213458 -0.174639 -0.082538 -0.047693 -0.046739 -0.007781 -0.005301 0.050232 0.077831 0.081974 0.092393 0.096236 0.107828 0.113772 0.123230 0.133291 0.136902 0.145621 0.152301 0.153110 0.167098 0.175190 0.183126 0.199954 0.212062 0.225193 0.237771 0.249544 0.253239 0.265280 0.272375 0.275525 0.276939 0.284724 0.292083 0.301520 0.308857 0.327877 0.333695 0.343813 0.347501 0.353256 0.356321 0.360627 0.373393 0.376705 0.380412 0.386190 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1.613055 1.448841 1.292186 1.692045 1.356322 1.262362 1.580593 1.297420 1.417631 1.284700 1.340039 1.378806 1.219835 1.550819 1.068325 1.392958 1.131951 1.455016 1.388331 1.386122 1.370525 1.846835 1.178009 1.311953 2.104209 1.490735 1.606853 1.797987 1.464399 1.393014 1.858954 1.814246 1.302189 1.666720 1.840228 1.303941 1.698742 1.784960 1.855387 1.254523 1.235107 1.387008 1.677953 1.613848 1.593287 1.482212 1.809935 1.560411 1.567156 1.033709 1.550016 1.864749 1.446414 1.304154 1.385362 1.545269 1.530426 1.325617 1.873609 1.169966 1.306228 1.329964 1.441257 1.463298 1.690215 1.786753 1.863607 1.633317 1.833172 1.827065 1.730528 1.733193 1.679477 2.075519 1.900949 1.817158 2.115003 1.939093 2.382808 2.024067 2.130801 1.685631 2.537706 1.857402 1.970926 1.954486 2.102203 2.056013 1.731054 2.141043 1.942625 1.895698 2.268206 2.327049 2.428598 3.131270 2.857753 2.101108 1.903342 2.114655 2.219079 2.325963 2.295101 2.683657 2.478659 2.176430 2.209831 2.577830 2.422148 2.896985 3.051237 2.639606 2.842223 2.886672 2.873029 2.854604 2.935683 2.883523 3.003968 3.051153 2.922000 2.875227 2.632987 2.912369 2.631198 2.545989 2.716618 2.698953 2.730174 2.928804 3.328508 3.463828 3.247366 3.932951 2.974482 4.251551 57.412568 57.410176 57.409502 57.411114 57.406225 57.402264 57.392603 57.398809 57.396581 57.398272 57.382052 57.383485 80.093560 80.065912 80.063231 80.057672 6.780416534313D+02 PT1352.300S 2017-12-21T03:58:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N N N C C C C C C C C C C C C H H H H H H H H H H -0.309756 -0.047863 -0.099839 -0.645558 0.228435 -0.040898 0.462936 -0.257348 -0.475154 0.466225 -0.394243 -0.383360 -0.385713 -0.222274 -0.203487 -0.246623 0.251348 0.255262 0.228382 0.257044 0.276883 0.234182 0.236345 0.236212 0.291280 0.287582 0.00000 -9.96244 -9.95144 -9.93650 -9.92624 -9.91946 -9.91877 -9.91725 -9.91500 -9.91316 -9.91265 -9.90896 -0.99613 -0.85211 -0.84871 -0.78428 -0.77448 -0.70219 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.07960 -14.05903 -14.02199 -14.01497 -9.96278 -9.96244 -9.95144 -9.93650 -9.92624 -9.91946 -9.91877 -9.91725 -9.91500 -9.91316 -9.91265 -9.90896 -0.99613 -0.85211 -0.84871 -0.78428 -0.77448 -0.70219 -0.69653 -0.68692 -0.67213 -0.59979 -0.58947 -0.57508 -0.54720 -0.52952 -0.50094 -0.49194 -0.48095 -0.45241 -0.42926 -0.42346 -0.41008 -0.40562 -0.40063 -0.39180 -0.38250 -0.36896 -0.34824 -0.33539 -0.33345 -0.32273 -0.31356 -0.29126 -0.27385 -0.27247 -0.23658 -0.23321 -0.21976 -0.21346 -0.17464 -0.08254 -0.04769 -0.04674 -0.00778 -0.00530 0.05023 0.07783 0.08197 0.09239 0.09624 0.10783 0.11377 0.12323 0.13329 0.13690 0.14562 0.15230 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6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15930 0.83080 0.83529 0.76857 0.98869 0.93098 1.12655 0.12604 0.11600 0.42508 1.16042 0.82959 0.94177 0.88100 0.98796 0.84776 0.88134 0.11585 0.12697 0.28391 1.16004 0.82993 0.91195 0.81394 0.86684 1.09870 0.86767 0.00601 0.26645 0.28926 1.15901 0.83144 0.80883 0.75852 0.94685 0.98154 1.22944 0.19469 0.22962 0.56926 1.17424 0.81404 0.75713 0.31067 0.82599 0.94209 0.85681 -0.02697 -0.12972 0.20291 1.17436 0.81386 0.76771 0.41255 0.94272 0.83589 0.82407 -0.04970 0.07725 0.23139 1.17436 0.81412 0.76586 0.31402 0.81764 0.92321 0.84248 -0.07251 -0.13536 0.11846 1.17434 0.81412 0.75047 0.51072 0.93092 0.90957 0.78753 0.06514 0.07026 0.24505 1.17425 0.81417 0.74059 0.54782 0.91439 0.91178 0.82455 0.22007 0.10655 0.25362 1.17443 0.81414 0.76789 0.31236 0.83227 0.93680 0.78780 -0.08966 -0.29255 0.18561 1.17434 0.81413 0.74653 0.56106 0.90774 0.91437 0.79860 0.12809 0.12022 0.26356 1.17435 0.81409 0.75139 0.53902 0.93263 0.89147 0.80298 0.10666 0.12374 0.23126 1.17436 0.81408 0.75379 0.55205 0.90793 0.92531 0.78700 0.04526 0.19180 0.22039 1.17442 0.81414 0.75567 0.52998 0.90668 0.91341 0.78428 -0.02737 0.15371 0.21567 1.17442 0.81415 0.75634 0.52860 0.92401 0.89973 0.77940 0.06760 0.04294 0.21988 1.17441 0.81418 0.75542 0.53241 0.93216 0.88995 0.78257 0.13523 0.02965 0.20044 0.51450 0.24273 0.51053 0.24249 0.51452 0.26737 0.51563 0.24199 0.51029 0.21082 0.51562 0.25577 0.51527 0.25292 0.51540 0.25265 0.49473 0.19418 0.49543 0.19649 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N N N C C C C C C C C C C C C H H H H H H H H H H -0.307288 -0.056571 -0.110789 -0.709185 0.272819 -0.030097 0.437727 -0.258114 -0.507807 0.570910 -0.428658 -0.367577 -0.371978 -0.220571 -0.207058 -0.246420 0.242766 0.246976 0.218113 0.242374 0.278895 0.228609 0.231809 0.231950 0.311088 0.308078 0.00000 7.63409246e-01 -1.98728477e+00 2.23397804e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9404 -5.0512 0.5678 5.4408 -57.8548 -93.1067 -97.8829 -5.5233 -0.4994 3.2612 25.0933 -10.1585 -14.9348 -5.5233 -0.4994 3.2612 103.1029 -41.0502 -4.0310 3.3155 -23.1720 12.1350 -5.8761 8.6173 2.8305 -14.3833 -3269.8214 -1000.1914 -160.9306 -81.6181 -34.9410 -56.9785 4.8599 -10.2940 -12.5130 -775.8260 -874.0597 -191.8392 14.0253 15.3638 4.4143 0 -681.3566641 9.136E-9 1.079E-4 18.6562618,-7.5526193,-11.1036424,-4.1064209,-0.3713097,2.4245877 C01 [X(C12H10N4)] 0.7634092 -1.9872848 0.2233978 @ -0.000154943 -0.000130533 -0.000111298 -0.000057353 -0.000189212 -0.000041051 0.000284916 0.000332144 0.000218644 -0.000073142 0.000029023 -0.000051020 0.000069245 0.000119867 0.000205423 -0.000043022 -0.000237988 -0.000228498 0.000104090 0.000034896 -0.000038502 -0.000238249 0.000026720 0.000054708 -0.000108112 0.000271422 -0.000073336 0.000301162 -0.000262547 0.000020524 0.000140122 0.000049300 0.000026390 -0.000035238 0.000000666 0.000010341 -0.000056425 -0.000008410 0.000035690 0.000000739 -0.000021260 -0.000004323 0.000003670 0.000019274 0.000003594 -0.000012863 -0.000000501 -0.000005954 0.000034372 -0.000029281 -0.000020408 0.000027665 -0.000028711 -0.000006518 -0.000024405 -0.000022834 -0.000018156 0.000015353 -0.000000082 -0.000016762 0.000017295 0.000000353 0.000006795 -0.000000977 -0.000002355 -0.000006417 -0.000000952 0.000004214 0.000005723 -0.000007909 -0.000004445 -0.000000052 -0.000108506 -0.000046054 0.000059209 -0.000076532 0.000096335 -0.000024747 200.15519999999992 AuxInfo=1/0/N:16,14,15,12,13,11,8,9,10,7,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:26NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;;s1;s3s5;s1;s5;s6;s4s9;s8s10;s7;s7;s12;s13;s14s15;s8;s9;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000231705 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.15519999999992 0 1 AuxInfo=1/0/N:16,14,15,12,13,11,8,9,10,7,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:26NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;;s1;s3s5;s1;s5;s6;s4s9;s8s10;s7;s7;s12;s13;s14s15;s8;s9;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4315.inp" -scrdir="/scratch/" chk=000231705-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000111 0.013523 0.004790 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.895734e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 973.9306334976 180 424 180 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.15519999999992 AuxInfo=1/0/N:16,14,15,12,13,11,8,9,10,7,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:26NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;;s1;s3s5;s1;s5;s6;s4s9;s8s10;s7;s7;s12;s13;s14s15;s8;s9;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.438505 0.000000 2.243322 1.334558 0.000000 5.586530 5.947918 4.987668 0.000000 1.396290 2.315059 2.315834 4.230791 0.000000 2.237194 2.236280 1.411915 3.715728 1.432067 0.000000 1.426291 2.470036 3.577497 6.784671 2.572265 3.649279 0.000000 2.599144 3.719395 3.650966 3.748291 1.415797 2.469601 3.343682 0.000000 3.592239 3.610703 2.546913 2.451258 2.488386 1.411573 4.966443 2.896151 0.000000 4.190331 4.621097 3.778960 1.397555 2.834223 2.421443 5.393866 2.494092 1.415639 0.000000 3.781245 4.638113 4.181779 2.448321 2.410987 2.787837 4.706373 1.402653 2.470005 1.441789 0.000000 2.470608 3.722346 4.676934 7.035489 3.126288 4.436855 1.417361 3.356815 5.588958 5.707398 4.737579 0.000000 2.451833 2.880945 4.169822 7.966065 3.764393 4.607820 1.417892 4.652303 5.986075 6.573224 5.986696 2.458538 0.000000 3.754839 4.875793 5.958015 8.383929 4.518747 5.823288 2.444951 4.661883 6.993262 7.076689 6.027608 1.411603 2.829015 0.000000 3.739775 4.267797 5.567589 9.173738 4.977376 5.951460 2.442315 5.660962 7.310847 7.786982 7.046211 2.826155 1.409300 2.442890 0.000000 4.255567 5.103393 6.337873 9.366027 5.290807 6.471140 2.829363 5.672806 7.753709 8.012765 7.071282 2.452749 2.454263 1.413226 1.415353 0.000000 2.991247 4.323189 4.518410 4.614337 2.203757 3.475085 3.262845 1.092881 3.988372 3.477711 2.166543 2.880090 4.569612 4.010418 5.348367 5.126213 0.000000 4.411882 4.115064 2.853262 2.731173 3.475618 2.178899 5.827970 3.990242 1.094361 2.199551 3.476717 6.559913 6.731887 7.961774 8.100984 8.649492 5.082444 0.000000 4.724251 5.686950 5.277691 2.658210 3.407698 3.884538 5.482485 2.159105 3.452278 2.188935 1.096961 5.292768 6.785103 6.467984 7.730733 7.600517 2.480388 4.373962 0.000000 2.714269 4.052827 4.756443 6.373110 2.888597 4.236859 2.185673 2.771140 5.200479 5.117927 4.052039 1.093717 3.450992 2.174285 3.918828 3.440684 2.215823 6.218960 4.504256 0.000000 2.659194 2.548750 3.809805 8.050026 3.986857 4.520395 2.170933 5.072975 5.901779 6.677359 6.302762 3.441552 1.092996 3.921848 2.187463 3.451952 5.185527 6.508205 7.191992 4.344894 0.000000 4.637286 5.833004 6.838079 8.785973 5.206858 6.563286 3.435235 5.104151 7.630117 7.550024 6.387610 2.170283 3.924507 1.095551 3.438211 2.179513 4.303931 8.638636 6.670504 2.494363 5.017283 0.000000 4.616925 4.915470 6.227821 10.092763 5.904754 6.766149 3.432741 6.662702 8.143585 8.705624 8.030118 3.921527 2.167639 3.437168 1.095389 2.180321 6.385992 8.867436 8.739032 5.014049 2.515229 4.346365 0.000000 5.350619 6.169536 7.420323 10.399505 6.368803 7.564765 3.924424 6.678437 8.839553 9.060152 8.066887 3.444805 3.445553 2.180906 2.182941 1.095065 6.051421 9.742693 8.531234 4.344328 4.358599 2.514571 2.515270 0.000000 6.137885 6.283572 5.175702 1.015486 4.853003 4.068517 7.424683 4.589243 2.672918 2.106547 3.377225 7.797067 8.539857 9.174492 9.808935 10.099588 5.524207 2.525521 3.672005 7.183497 8.517133 9.631723 10.686719 11.155119 0.000000 6.200647 6.726634 5.863640 1.015268 4.809249 4.527873 7.286744 4.050209 3.372700 2.108381 2.651143 7.372550 8.521558 8.661255 9.652560 9.722033 4.739016 3.742543 2.423564 6.627076 8.698535 8.956155 10.606595 10.716291 1.742613 0.000000 C12H10N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.15519999999992 AuxInfo=1/0/N:16,14,15,12,13,11,8,9,10,7,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:26NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;;s1;s3s5;s1;s5;s6;s4s9;s8s10;s7;s7;s12;s13;s14s15;s8;s9;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4513381 0.2944943 0.2490357 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 6123 LenP2D= 20853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.88D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -681.111142076797 -681.179348639825 -0.068206563028 -681.236419244351 -0.057070604526 -680.856195838127 0.380223406224 -681.329754768267 -0.473558930140 -681.355193624128 -0.025438855861 -681.356480403583 -0.001286779455 -681.356589635762 -0.000109232179 -681.356600664099 -0.000011028337 -681.356608862072 -0.000008197973 -681.356652848897 -0.000043986825 -681.356652896242 -0.000000047345 -681.356652943685 -0.000000047444 -681.356653011333 -0.000000067648 -681.356653028020 -0.000000016686 -681.356653028311 -0.000000000291 -681.356653028335 -0.000000000025 -681.356653028351 -0.000000000015 -681.356653028 18 6.780417386578e+02 -3.532583919085e+03 1.199254893901e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662826. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.49D-15 1.23D-09 XBig12= 6.84D+02 1.54D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.49D-15 1.23D-09 XBig12= 1.98D+02 3.22D+00. 78 vectors produced by pass 2 Test12= 8.49D-15 1.23D-09 XBig12= 7.33D-01 9.34D-02. 78 vectors produced by pass 3 Test12= 8.49D-15 1.23D-09 XBig12= 6.99D-04 2.74D-03. 63 vectors produced by pass 4 Test12= 8.49D-15 1.23D-09 XBig12= 1.33D-07 2.32D-05. 12 vectors produced by pass 5 Test12= 8.49D-15 1.23D-09 XBig12= 7.27D-12 2.72D-07. 2 vectors produced by pass 6 Test12= 8.49D-15 1.23D-09 XBig12= 1.57D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 389 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.737 -1.367 160.422 -3.917 3.717 67.643 503.174 -4.468 402.379 -11.370 5.579 109.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1306.800S 2017-12-21T04:04:39.000+01:00 -14.07961 -14.05903 -14.02199 -14.01497 -9.96278 -9.96244 -9.95144 -9.93650 -9.92623 -9.91945 -9.91877 -9.91725 -9.91500 -9.91316 -9.91265 -9.90896 -0.99613 -0.85211 -0.84871 -0.78428 -0.77448 -0.70219 -0.69653 -0.68692 -0.67213 -0.59979 -0.58947 -0.57508 -0.54720 -0.52952 -0.50094 -0.49194 -0.48095 -0.45241 -0.42926 -0.42346 -0.41008 -0.40562 -0.40063 -0.39180 -0.38251 -0.36896 -0.34824 -0.33538 -0.33345 -0.32273 -0.31356 -0.29126 -0.27385 -0.27247 -0.23658 -0.23321 -0.21976 -0.21346 -0.17464 -0.08254 -0.04769 -0.04674 -0.00778 -0.00530 0.05024 0.07783 0.08197 0.09240 0.09624 0.10783 0.11378 0.12323 0.13329 0.13690 0.14562 0.15230 0.15311 0.16710 0.17519 0.18313 0.19995 0.21206 0.22519 0.23778 0.24956 0.25325 0.26528 0.27237 0.27553 0.27696 0.28473 0.29208 0.30153 0.30885 0.32788 0.33369 0.34381 0.34750 0.35326 0.35633 0.36063 0.37340 0.37671 0.38042 0.38620 0.39030 0.39860 0.40079 0.40937 0.41534 0.42078 0.42692 0.43615 0.44108 0.44847 0.45171 0.45720 0.47969 0.48465 0.49820 0.51161 0.51733 0.53934 0.55842 0.56239 0.59048 0.59589 0.61563 0.62322 0.63527 0.63765 0.65841 0.66549 0.67823 0.68562 0.69815 0.70779 0.73593 0.77939 0.80656 0.84948 0.89561 0.90170 0.91976 0.92582 0.93433 0.95171 0.95756 0.96894 0.97617 1.01143 1.03866 1.06525 1.09232 1.11862 1.13738 1.15356 1.17566 1.19949 1.24967 1.29021 1.30613 1.31750 1.38755 1.43437 1.46977 1.48266 1.51746 22.25441 22.30829 22.52823 22.54732 22.54902 22.56981 22.62409 22.64951 22.66696 22.69582 22.76297 22.77205 31.40585 31.48251 31.50997 31.56045 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N N N C C C C C C C C C C C C H H H H H H H H H H -0.307319 -0.056566 -0.110789 -0.709202 0.272832 -0.030071 0.437773 -0.258121 -0.507854 0.570930 -0.428633 -0.367561 -0.371997 -0.220613 -0.207045 -0.246409 0.242755 0.246986 0.218104 0.242363 0.278906 0.228622 0.231799 0.231943 0.311088 0.308078 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N C C C C C C C C C C C C -0.307319 -0.056566 -0.110789 -0.090035 0.272832 -0.030071 0.437773 -0.015366 -0.260869 0.570930 -0.210529 -0.125198 -0.093091 0.008009 0.024755 -0.014466 0.00000 7.86728778e-01 -1.96921411e+00 2.91965816e-01 2.70736715e+02 -1.36680090e+00 1.60421817e+02 -3.91656770e+00 3.71654890e+00 6.76430100e+01 -9.9312 -5.9991 -0.0001 0.0003 0.0005 4.1462 44.2247 63.7419 96.6006 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.2010 63.7351 96.5943 150.5669 211.7918 245.4830 292.1437 300.2145 330.7146 358.5509 377.3204 396.8585 407.0774 428.4849 468.8720 498.3554 529.9222 598.8271 612.6600 617.0158 645.9299 676.5689 695.8413 736.0148 751.6920 763.1374 804.7557 840.8228 843.2193 856.3489 903.6301 920.8074 930.0593 936.7886 972.9516 979.9035 988.0313 993.7332 1026.9927 1037.9574 1087.7537 1131.7119 1155.8762 1173.4436 1180.1762 1193.9971 1224.1549 1274.0202 1314.9727 1328.9475 1382.1555 1385.8226 1410.8225 1447.0144 1460.9246 1490.0401 1503.4000 1580.4715 1596.7975 1611.7797 1639.2330 1649.6533 3127.1629 3132.2849 3142.8162 3159.3288 3160.0395 3169.6779 3175.7238 3182.5691 3570.5162 3710.2448 4.3052 4.4945 4.9692 5.4137 5.1993 5.0983 5.7769 4.3402 1.1393 2.5147 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